3-chloro-2-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine

C11H13ClN4 — CID 61325720

IUPAC3-chloro-2-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine
SMILESNc1cccc(Cl)c1NCCn1ccnc1
InChIInChI=1S/C11H13ClN4/c12-9-2-1-3-10(13)11(9)15-5-7-16-6-4-14-8-16/h1-4,6,8,15H,5,7,13H2
InChIKeyZSVYDKFLKYZXSS-UHFFFAOYSA-N
MW236.71 g/mol
LogP2.23
Rot. Bonds4

About 3-chloro-2-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine

3-chloro-2-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine (PubChem CID 61325720) has the molecular formula C11H13ClN4 and a molecular weight of 236.71 g/mol. Its IUPAC name is 3-chloro-2-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-2-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine
PubChem CID61325720
Molecular FormulaC11H13ClN4
Molecular Weight236.71 g/mol
Exact Mass236.08
IUPAC Name3-chloro-2-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine
SMILESNc1cccc(Cl)c1NCCn1ccnc1
InChIInChI=1S/C11H13ClN4/c12-9-2-1-3-10(13)11(9)15-5-7-16-6-4-14-8-16/h1-4,6,8,15H,5,7,13H2
InChIKeyZSVYDKFLKYZXSS-UHFFFAOYSA-N
XLogP2.23
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.71
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-(2-imidazol-1-ylethylamino)benzonitrile
CID 75484891
2-chloro-N-(2-imidazol-1-ylethyl)-6-nitroaniline
CID 62084776
3,4-difluoro-2-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine
CID 62532331
2-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine
CID 61325096
2-chloro-1-N-(2-imidazol-1-ylethyl)benzene-1,4-diamine
CID 61324074
3-chloro-1-N-(3-imidazol-1-ylpropyl)benzene-1,2-diamine
CID 104833984
4-bromo-1-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine
CID 61324281
3-N-(2-imidazol-1-ylethyl)-2-nitrobenzene-1,3-diamine
CID 80804235
3-chloro-N-(2-imidazol-1-ylethyl)-2-methylbenzenesulfonamide
CID 39622822
3-fluoro-N-(2-imidazol-1-ylethyl)aniline
CID 62564347
3-N-(2-imidazol-1-ylethyl)quinoxaline-2,3-diamine
CID 102983953
2-amino-3-chloro-N-(3-imidazol-1-ylpropyl)benzamide
CID 82546842

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine?
The IUPAC name of 3-chloro-2-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine (CID 61325720) is 3-chloro-2-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-2-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine?
The canonical SMILES for 3-chloro-2-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine is Nc1cccc(Cl)c1NCCn1ccnc1.
What is the InChIKey of 3-chloro-2-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine?
The InChIKey is ZSVYDKFLKYZXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4/c12-9-2-1-3-10(13)11(9)15-5-7-16-6-4-14-8-16/h1-4,6,8,15H,5,7,13H2.
What are the key properties of 3-chloro-2-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine?
3-chloro-2-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine has a molecular weight of 236.71 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine is sourced from PubChem (CID 61325720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).